Experiment: 3U9W

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	LIQUID-LIQUID DIFFUSION, CAPILLARIES	6.8	298	28% PEG8000, 0.1 mM sodium acetate, 0.1 mM imidazole, 5 mM ytterbium(III) chloride, pH 6.8, LIQUID-LIQUID DIFFUSION, CAPILLARIES, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.47

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 78.078	�� = 90
b = 86.799	�� = 90
c = 99.145	�� = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm		2006-10-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-2	1.0408	MAX II	I911-2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.25	65.372	98.1	0.055	9.92		185888	184616		-3	14.974

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.25	1.3	96.9		0.37	2.61

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.25	65.37	184616	2753	99.32	0.1344	0.1339	0.1609	RANDOM	13.6723

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.22			0.92		-1.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.046
r_dihedral_angle_4_deg	17.082
r_dihedral_angle_3_deg	12.124
r_scangle_it	6.494
r_dihedral_angle_1_deg	6.224
r_scbond_it	4.538
r_mcangle_it	3.05
r_rigid_bond_restr	2.339
r_mcbond_it	2.029
r_angle_refined_deg	1.975

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.046
r_dihedral_angle_4_deg	17.082
r_dihedral_angle_3_deg	12.124
r_scangle_it	6.494
r_dihedral_angle_1_deg	6.224
r_scbond_it	4.538
r_mcangle_it	3.05
r_rigid_bond_restr	2.339
r_mcbond_it	2.029
r_angle_refined_deg	1.975
r_chiral_restr	0.124
r_bond_refined_d	0.02
r_gen_planes_refined	0.013

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4860
Nucleic Acid Atoms
Solvent Atoms	811
Heterogen Atoms	60

Software

Software
Software Name	Purpose
XSCALE	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
AUTOMAR	data collection

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.